[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone

C17H24N2O3S — CID 95325817

IUPAC[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
SMILESCC(C)(O)CN1CCN(C(=O)[C@H]2CSc3ccccc3O2)CC1
InChIInChI=1S/C17H24N2O3S/c1-17(2,21)12-18-7-9-19(10-8-18)16(20)14-11-23-15-6-4-3-5-13(15)22-14/h3-6,14,21H,7-12H2,1-2H3/t14-/m1/s1
InChIKeyQESABWOKFIEYDK-CQSZACIVSA-N
MW336.46 g/mol
LogP1.45
Rot. Bonds3

About [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone

[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone (PubChem CID 95325817) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
PubChem CID95325817
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
SMILESCC(C)(O)CN1CCN(C(=O)[C@H]2CSc3ccccc3O2)CC1
InChIInChI=1S/C17H24N2O3S/c1-17(2,21)12-18-7-9-19(10-8-18)16(20)14-11-23-15-6-4-3-5-13(15)22-14/h3-6,14,21H,7-12H2,1-2H3/t14-/m1/s1
InChIKeyQESABWOKFIEYDK-CQSZACIVSA-N
XLogP1.45
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone
CID 95351683
2,3-dihydro-1,4-benzoxathiin-2-yl-[4-(4-hydroxyphenyl)piperidin-1-yl]methanone
CID 71881156
2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylpiperazin-1-yl)methanone
CID 71877119
2-[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]-2-methylpropanoic acid
CID 125151997
[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95768616
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 106600757
3,4-dihydro-2H-chromen-2-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 163346744
2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone
CID 106600667
(4-benzylpiperazin-1-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanone;hydrochloride
CID 10316388
[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone
CID 95329353
2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone
CID 106600800
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone
CID 106600878

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone?
The IUPAC name of [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone (CID 95325817) is [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone?
The canonical SMILES for [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone is CC(C)(O)CN1CCN(C(=O)[C@H]2CSc3ccccc3O2)CC1.
What is the InChIKey of [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone?
The InChIKey is QESABWOKFIEYDK-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-17(2,21)12-18-7-9-19(10-8-18)16(20)14-11-23-15-6-4-3-5-13(15)22-14/h3-6,14,21H,7-12H2,1-2H3/t14-/m1/s1.
What are the key properties of [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone?
[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone has a molecular weight of 336.46 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 95325817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).